ChemSpider 2D Image | 5-[2-(2,5-Dimethoxyphenyl)ethyl]thieno[2,3-d]pyrimidine-2,4-diamine | C16H18N4O2S

5-[2-(2,5-Dimethoxyphenyl)ethyl]thieno[2,3-d]pyrimidine-2,4-diamine

  • Molecular FormulaC16H18N4O2S
  • Average mass330.405 Da
  • Monoisotopic mass330.115051 Da
  • ChemSpider ID402570

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5-[2-(2,5-Dimethoxyphenyl)ethyl]thieno[2,3-d]pyrimidin-2,4-diamin [German] [ACD/IUPAC Name]
5-[2-(2,5-Dimethoxyphenyl)ethyl]thieno[2,3-d]pyrimidine-2,4-diamine [ACD/IUPAC Name]
5-[2-(2,5-Diméthoxyphényl)éthyl]thiéno[2,3-d]pyrimidine-2,4-diamine [French] [ACD/IUPAC Name]
Thieno[2,3-d]pyrimidine-2,4-diamine, 5-[2-(2,5-dimethoxyphenyl)ethyl]- [ACD/Index Name]
2,4-Diamino-5-[2-(2',5'-dimethoxyphenyl)ethyl]thieno-[2,3-d]pyrimidine
5-[2-(2,5-Dimethoxy-phenyl)-ethyl]-thieno[2,3-d]pyrimidine-2,4-diamine
MCV

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS010496 [DBID]
AIDS-010496 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 579.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.7±3.0 kJ/mol
Flash Point: 304.2±32.9 °C
Index of Refraction: 1.696
Molar Refractivity: 94.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.25
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 2.63
ACD/KOC (pH 5.5): 21.05
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 85.98
ACD/KOC (pH 7.4): 688.49
Polar Surface Area: 125 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 64.7±3.0 dyne/cm
Molar Volume: 245.6±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-010  (Modified Grain method)
    Subcooled liquid VP: 1.23E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.975
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3159 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-meta)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.137E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -11.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.815
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4959
   Biowin2 (Non-Linear Model)     :   0.5384
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9332  (months      )
   Biowin4 (Primary Survey Model) :   3.1715  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2734
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1480
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.64E-006 Pa (1.23E-008 mm Hg)
  Log Koa (Koawin est  ): 15.815
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83 
       Octanol/air (Koa) model:  1.6E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 250.1779 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.513 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.922E+004
      Log Koc:  4.284 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.285 (BCF = 192.6)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.747E+010  hours   (1.561E+009 days)
    Half-Life from Model Lake : 4.088E+011  hours   (1.703E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.4e-005        1.03         1000       
   Water     8.64            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  1.93            1.3e+004     0          
     Persistence Time: 2.9e+003 hr




                    

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